3-(4-methylphenyl)sulfonylbicyclo[3.2.0]hept-3-en-2-one

C14H14O3S — CID 14967639

IUPAC3-(4-methylphenyl)sulfonylbicyclo[3.2.0]hept-3-en-2-one
SMILESCc1ccc(S(=O)(=O)C2=CC3CCC3C2=O)cc1
InChIInChI=1S/C14H14O3S/c1-9-2-5-11(6-3-9)18(16,17)13-8-10-4-7-12(10)14(13)15/h2-3,5-6,8,10,12H,4,7H2,1H3
InChIKeyKXIGMYKMOPXIIJ-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.26
Rot. Bonds2

About 3-(4-methylphenyl)sulfonylbicyclo[3.2.0]hept-3-en-2-one

3-(4-methylphenyl)sulfonylbicyclo[3.2.0]hept-3-en-2-one (PubChem CID 14967639) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonylbicyclo[3.2.0]hept-3-en-2-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonylbicyclo[3.2.0]hept-3-en-2-one
PubChem CID14967639
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name3-(4-methylphenyl)sulfonylbicyclo[3.2.0]hept-3-en-2-one
SMILESCc1ccc(S(=O)(=O)C2=CC3CCC3C2=O)cc1
InChIInChI=1S/C14H14O3S/c1-9-2-5-11(6-3-9)18(16,17)13-8-10-4-7-12(10)14(13)15/h2-3,5-6,8,10,12H,4,7H2,1H3
InChIKeyKXIGMYKMOPXIIJ-UHFFFAOYSA-N
XLogP2.26
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(Benzenesulfonyl)phenyl]ethan-1-one
CID 265878
Orazipone
CID 178387
4-Methylsulfonylacetophenone
CID 82529
3-acetyl-4-[(4-methylphenyl)sulfonyl]-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 1485939
(s)-2-(p-Tolylsulfinyl)-1,4-benzoquinone
CID 10944718
4-Tosylbutan-2-one
CID 684064
2-(4-Methylbenzenesulfonyl)cyclohexan-1-one
CID 3333809
1-(4-Methylsulfonylphenyl)propan-1-one
CID 7124336
1-[4-(Ethanesulfonyl)phenyl]ethan-1-one
CID 14507740
1-[4-(Cyclopentanesulfonyl)phenyl]ethan-1-one
CID 25312583
(Z)-2-fluoro-1-(4-methylsulfonylphenyl)but-2-en-1-one
CID 134949319
2-[(4-Methylphenyl)sulfinyl]-2-cyclopenten-1-one
CID 11229746

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonylbicyclo[3.2.0]hept-3-en-2-one?
The IUPAC name of 3-(4-methylphenyl)sulfonylbicyclo[3.2.0]hept-3-en-2-one (CID 14967639) is 3-(4-methylphenyl)sulfonylbicyclo[3.2.0]hept-3-en-2-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfonylbicyclo[3.2.0]hept-3-en-2-one?
The canonical SMILES for 3-(4-methylphenyl)sulfonylbicyclo[3.2.0]hept-3-en-2-one is Cc1ccc(S(=O)(=O)C2=CC3CCC3C2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonylbicyclo[3.2.0]hept-3-en-2-one?
The InChIKey is KXIGMYKMOPXIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-9-2-5-11(6-3-9)18(16,17)13-8-10-4-7-12(10)14(13)15/h2-3,5-6,8,10,12H,4,7H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonylbicyclo[3.2.0]hept-3-en-2-one?
3-(4-methylphenyl)sulfonylbicyclo[3.2.0]hept-3-en-2-one has a molecular weight of 262.33 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonylbicyclo[3.2.0]hept-3-en-2-one is sourced from PubChem (CID 14967639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).